9-but-3-ynoxy-7-(5-methylthiophen-2-yl)-4-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-but-3-ynoxy-7-(5-methylthiophen-2-yl)-4-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-but-3-ynoxy-4-isopropyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-but-3-ynoxy-7-(5-methyl-2-thiophenyl)-4-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-but-3-ynoxy-7-(5-methylthiophen-2-yl)-4-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-but-3-ynoxy-4-isopropyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C21H26NO2S+ MolecularWeight: 356.50164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C2=CC3=C(C(=C2)OCCC#C)OCC[NH+](C3)C(C)C

Isomeric SMILES

CC1=CC=C(S1)C2=CC3=C(C(=C2)OCCC#C)OCC[NH+](C3)C(C)C

InChI

InChI=1S/C21H25NO2S/c1-5-6-10-23-19-13-17(20-8-7-16(4)25-20)12-18-14-22(15(2)3)9-11-24-21(18)19/h1,7-8,12-13,15H,6,9-11,14H2,2-4H3/p+1